BioLiP

PDB

BioLiP

PDB CCD ID:

N8S

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl F2 N7 O3 S

InChI:

InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)

InChIKey:

SLZQHMNLJFHHQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)c2cc3c(c(c2)C(=O)Nc4c(ccc(c4F)NS(=O)(=O)c5ccccc5F)Cl)ncnc3N
ACDLabs 12.01	c5c(c2cc1c(ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc4)F)(=O)=O)=O)N)c(C)nn5C

Name:

4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide

ChEMBL:

CHEMBL4752754

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).